[1-(2-pyridin-4-ylpropan-2-yl)piperidin-4-yl] 4-methylbenzenesulfonate

C20H26N2O3S — CID 154680576

IUPAC[1-(2-pyridin-4-ylpropan-2-yl)piperidin-4-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCN(C(C)(C)c3ccncc3)CC2)cc1
InChIInChI=1S/C20H26N2O3S/c1-16-4-6-19(7-5-16)26(23,24)25-18-10-14-22(15-11-18)20(2,3)17-8-12-21-13-9-17/h4-9,12-13,18H,10-11,14-15H2,1-3H3
InChIKeyTXHUZOXFNRSAEG-UHFFFAOYSA-N
MW374.51 g/mol
LogP3.50
Rot. Bonds5

About [1-(2-pyridin-4-ylpropan-2-yl)piperidin-4-yl] 4-methylbenzenesulfonate

[1-(2-pyridin-4-ylpropan-2-yl)piperidin-4-yl] 4-methylbenzenesulfonate (PubChem CID 154680576) has the molecular formula C20H26N2O3S and a molecular weight of 374.51 g/mol. Its IUPAC name is [1-(2-pyridin-4-ylpropan-2-yl)piperidin-4-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[1-(2-pyridin-4-ylpropan-2-yl)piperidin-4-yl] 4-methylbenzenesulfonate
PubChem CID154680576
Molecular FormulaC20H26N2O3S
Molecular Weight374.51 g/mol
Exact Mass374.17
IUPAC Name[1-(2-pyridin-4-ylpropan-2-yl)piperidin-4-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCN(C(C)(C)c3ccncc3)CC2)cc1
InChIInChI=1S/C20H26N2O3S/c1-16-4-6-19(7-5-16)26(23,24)25-18-10-14-22(15-11-18)20(2,3)17-8-12-21-13-9-17/h4-9,12-13,18H,10-11,14-15H2,1-3H3
InChIKeyTXHUZOXFNRSAEG-UHFFFAOYSA-N
XLogP3.50
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(2-pyridin-4-ylpropan-2-yl)piperidin-4-yl] 4-methylbenzenesulfonate?
The IUPAC name of [1-(2-pyridin-4-ylpropan-2-yl)piperidin-4-yl] 4-methylbenzenesulfonate (CID 154680576) is [1-(2-pyridin-4-ylpropan-2-yl)piperidin-4-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [1-(2-pyridin-4-ylpropan-2-yl)piperidin-4-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [1-(2-pyridin-4-ylpropan-2-yl)piperidin-4-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2CCN(C(C)(C)c3ccncc3)CC2)cc1.
What is the InChIKey of [1-(2-pyridin-4-ylpropan-2-yl)piperidin-4-yl] 4-methylbenzenesulfonate?
The InChIKey is TXHUZOXFNRSAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3S/c1-16-4-6-19(7-5-16)26(23,24)25-18-10-14-22(15-11-18)20(2,3)17-8-12-21-13-9-17/h4-9,12-13,18H,10-11,14-15H2,1-3H3.
What are the key properties of [1-(2-pyridin-4-ylpropan-2-yl)piperidin-4-yl] 4-methylbenzenesulfonate?
[1-(2-pyridin-4-ylpropan-2-yl)piperidin-4-yl] 4-methylbenzenesulfonate has a molecular weight of 374.51 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-pyridin-4-ylpropan-2-yl)piperidin-4-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 154680576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).